共 50 条
- [1] COMP 65-Evaluating the accuracy of semi-empirical QM/MM methods using replica exchange and AMBER 10: Phi/Psi free energy calculations of peptides in solution ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
- [2] COMP 274-Advanced multicanonical replica exchange simulations ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
- [3] pH Replica Exchange simulations of pHLIP peptides EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2019, 48 : S197 - S197
- [4] QM/MM simulations of polyols in aqueous solution JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 729 (1-2): : 47 - 52
- [6] QM/MM simulations of organic and enzymatic reactions in solution ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
- [7] A simple and effective solution to the constrained QM/MM simulations JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (13):
- [8] COMP 335-Toward routine long timescale QM/MM/MD simulations: Improvements in AMBER's QM/MM support ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
- [9] COMP 9-Improving the convergence of replica exchange simulations for complex systems ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
- [10] Advances in QM/MM simulations for organic reactions in solution. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U914 - U914